1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-2-{[(2-methylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 864113
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: N1(C2CN3CCC2CC3)CCN(C(=O)CSCc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CN2CCC1CC2)CSCc1ccccc1C
• InChI: InChI=1S/C21H31N3OS/c1-17-4-2-3-5-19(17)15-26-16-21(25)24-12-10-23(11-13-24)20-14-22-8-6-18(20)7-9-22/h2-5,18,20H,6-16H2,1H3
• InChIKey: DUOTVVTYQFBDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-2-{[(2-methylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-2-{[(2-methylphenyl)methyl]sulfanyl}ethanone
• 别名: 3-(4-{[(2-methylbenzyl)thio]acetyl}-1-piperazinyl)quinuclidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.223002
• LogD (pH = 7.4): 0.4636311
• Log P: 2.3875237
• 摩尔折射率: 110.4629 cm^3
• 极化性: 43.02293 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.21
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5